ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000057
RECORD_TITLE: AMYL ORTHO TOLUATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: AMYL ORTHO TOLUATE
CH$NAME: ORTHO TOLUIC ACID AMYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₈O₂
CH$EXACT_MASS: 206.13068
CH$SMILES: CCCCCOC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C13H18O2/c1-3-4-7-10-15-13(14)12-9-6-5-8-11(12)2/h5-6,8-9H,3-4,7,10H2,1-2H3
CH$LINK: INCHIKEY YMAHRBGBVUOIMQ-UHFFFAOYSA-N

AC$INSTRUMENT: HITACHI RMU-7M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-014u-5900000000-a2b2af9ef90c8f0f77cb
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  27 6.19 62
  29 9.49 95
  39 8.14 81
  41 12.54 125
  42 6.69 67
  43 38.9 389
  55 6.78 68
  63 2.88 29
  65 17.63 176
  70 6.78 68
  71 4.49 45
  77 2.46 25
  79 1.1 11
  89 4.83 48
  90 11.02 110
  91 55.76 558
  92 5.08 51
  93 3.14 31
  118 99.99 999
  119 90.51 905
  120 8.05 81
  135 3.98 40
  136 86.36 864
  137 32.37 324
  138 2.54 25
  206 11.86 119
  207 1.86 19
//